data_50461 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L713F mutant ; _BMRB_accession_number 50461 _BMRB_flat_file_name bmr50461.str _Entry_type original _Submission_date 2020-09-03 _Accession_date 2020-09-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L713F mutant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogden Tom E.H. . 2 Yang Ji-Chun . . 3 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T1rho_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 331 "15N chemical shifts" 331 "T1 relaxation values" 313 "T1rho relaxation values" 312 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50454 'human PARP-1 CAT domain HN, N, CA and CB assignments and backbone amide group 15N relaxation data' 50455 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to veliparib' 50456 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to olaparib' 50457 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to talazoparib' 50458 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain complexed to EB-47' 50459 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765F mutant' 50460 'Backbone amide group 15N and 1H assignments and 15N relaxation data for human PARP-1 CAT domain L765A mutant' stop_ _Original_release_date 2020-09-03 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ogden Tom E.H. . 2 Yang Ji-Chun . . 3 Schimpl Marianne . . 4 Easton Laura E. . 5 Underwood Elizabeth . . 6 Rawlins Philip B. . 7 McCauley Michael M. . 8 Langelier Marie-France . . 9 Pascal John M. . 10 Embrey Kevin J. . 11 Neuhaus David . . stop_ _Journal_abbreviation BioRxiv _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name PARP-1_CAT_domain_L713F_mutant _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PARP-1_CAT_domain L713F mutant' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 360 _Mol_residue_sequence ; GTVNPGTKSKLPKPVQDLIK MIFDVESMKKAMVEYEIDLQ KMPLGKLSKRQIQAAYSIFS EVQQAVSQGSSDSQILDLSN RFYTLIPHDFGMKKPPLLNN ADSVQAKAEMLDNLLDIEVA YSLLRGGSDDSSKDPIDVNY EKLKTDIKVVDRDSEEAEII RKYVKNTHATTHNAYDLEVI DIFKIEREGECQRYKPFKQL HNRRLLWHGSRTTNFAGILS QGLRIAPPEAPVTGYMFGKG IYFADMVSKSANYCHTSQGD PIGLILLGEVALGNMYELKH ASHISKLPKGKHSVKGLGKT TPDPSANISLDGVDVPLGTG ISSGVNDTSLLYNEYIVYDI AQVNLKYLLKLKFNFKTSLW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 655 GLY 2 656 THR 3 657 VAL 4 658 ASN 5 659 PRO 6 660 GLY 7 661 THR 8 662 LYS 9 663 SER 10 664 LYS 11 665 LEU 12 666 PRO 13 667 LYS 14 668 PRO 15 669 VAL 16 670 GLN 17 671 ASP 18 672 LEU 19 673 ILE 20 674 LYS 21 675 MET 22 676 ILE 23 677 PHE 24 678 ASP 25 679 VAL 26 680 GLU 27 681 SER 28 682 MET 29 683 LYS 30 684 LYS 31 685 ALA 32 686 MET 33 687 VAL 34 688 GLU 35 689 TYR 36 690 GLU 37 691 ILE 38 692 ASP 39 693 LEU 40 694 GLN 41 695 LYS 42 696 MET 43 697 PRO 44 698 LEU 45 699 GLY 46 700 LYS 47 701 LEU 48 702 SER 49 703 LYS 50 704 ARG 51 705 GLN 52 706 ILE 53 707 GLN 54 708 ALA 55 709 ALA 56 710 TYR 57 711 SER 58 712 ILE 59 713 PHE 60 714 SER 61 715 GLU 62 716 VAL 63 717 GLN 64 718 GLN 65 719 ALA 66 720 VAL 67 721 SER 68 722 GLN 69 723 GLY 70 724 SER 71 725 SER 72 726 ASP 73 727 SER 74 728 GLN 75 729 ILE 76 730 LEU 77 731 ASP 78 732 LEU 79 733 SER 80 734 ASN 81 735 ARG 82 736 PHE 83 737 TYR 84 738 THR 85 739 LEU 86 740 ILE 87 741 PRO 88 742 HIS 89 743 ASP 90 744 PHE 91 745 GLY 92 746 MET 93 747 LYS 94 748 LYS 95 749 PRO 96 750 PRO 97 751 LEU 98 752 LEU 99 753 ASN 100 754 ASN 101 755 ALA 102 756 ASP 103 757 SER 104 758 VAL 105 759 GLN 106 760 ALA 107 761 LYS 108 762 ALA 109 763 GLU 110 764 MET 111 765 LEU 112 766 ASP 113 767 ASN 114 768 LEU 115 769 LEU 116 770 ASP 117 771 ILE 118 772 GLU 119 773 VAL 120 774 ALA 121 775 TYR 122 776 SER 123 777 LEU 124 778 LEU 125 779 ARG 126 780 GLY 127 781 GLY 128 782 SER 129 783 ASP 130 784 ASP 131 785 SER 132 786 SER 133 787 LYS 134 788 ASP 135 789 PRO 136 790 ILE 137 791 ASP 138 792 VAL 139 793 ASN 140 794 TYR 141 795 GLU 142 796 LYS 143 797 LEU 144 798 LYS 145 799 THR 146 800 ASP 147 801 ILE 148 802 LYS 149 803 VAL 150 804 VAL 151 805 ASP 152 806 ARG 153 807 ASP 154 808 SER 155 809 GLU 156 810 GLU 157 811 ALA 158 812 GLU 159 813 ILE 160 814 ILE 161 815 ARG 162 816 LYS 163 817 TYR 164 818 VAL 165 819 LYS 166 820 ASN 167 821 THR 168 822 HIS 169 823 ALA 170 824 THR 171 825 THR 172 826 HIS 173 827 ASN 174 828 ALA 175 829 TYR 176 830 ASP 177 831 LEU 178 832 GLU 179 833 VAL 180 834 ILE 181 835 ASP 182 836 ILE 183 837 PHE 184 838 LYS 185 839 ILE 186 840 GLU 187 841 ARG 188 842 GLU 189 843 GLY 190 844 GLU 191 845 CYS 192 846 GLN 193 847 ARG 194 848 TYR 195 849 LYS 196 850 PRO 197 851 PHE 198 852 LYS 199 853 GLN 200 854 LEU 201 855 HIS 202 856 ASN 203 857 ARG 204 858 ARG 205 859 LEU 206 860 LEU 207 861 TRP 208 862 HIS 209 863 GLY 210 864 SER 211 865 ARG 212 866 THR 213 867 THR 214 868 ASN 215 869 PHE 216 870 ALA 217 871 GLY 218 872 ILE 219 873 LEU 220 874 SER 221 875 GLN 222 876 GLY 223 877 LEU 224 878 ARG 225 879 ILE 226 880 ALA 227 881 PRO 228 882 PRO 229 883 GLU 230 884 ALA 231 885 PRO 232 886 VAL 233 887 THR 234 888 GLY 235 889 TYR 236 890 MET 237 891 PHE 238 892 GLY 239 893 LYS 240 894 GLY 241 895 ILE 242 896 TYR 243 897 PHE 244 898 ALA 245 899 ASP 246 900 MET 247 901 VAL 248 902 SER 249 903 LYS 250 904 SER 251 905 ALA 252 906 ASN 253 907 TYR 254 908 CYS 255 909 HIS 256 910 THR 257 911 SER 258 912 GLN 259 913 GLY 260 914 ASP 261 915 PRO 262 916 ILE 263 917 GLY 264 918 LEU 265 919 ILE 266 920 LEU 267 921 LEU 268 922 GLY 269 923 GLU 270 924 VAL 271 925 ALA 272 926 LEU 273 927 GLY 274 928 ASN 275 929 MET 276 930 TYR 277 931 GLU 278 932 LEU 279 933 LYS 280 934 HIS 281 935 ALA 282 936 SER 283 937 HIS 284 938 ILE 285 939 SER 286 940 LYS 287 941 LEU 288 942 PRO 289 943 LYS 290 944 GLY 291 945 LYS 292 946 HIS 293 947 SER 294 948 VAL 295 949 LYS 296 950 GLY 297 951 LEU 298 952 GLY 299 953 LYS 300 954 THR 301 955 THR 302 956 PRO 303 957 ASP 304 958 PRO 305 959 SER 306 960 ALA 307 961 ASN 308 962 ILE 309 963 SER 310 964 LEU 311 965 ASP 312 966 GLY 313 967 VAL 314 968 ASP 315 969 VAL 316 970 PRO 317 971 LEU 318 972 GLY 319 973 THR 320 974 GLY 321 975 ILE 322 976 SER 323 977 SER 324 978 GLY 325 979 VAL 326 980 ASN 327 981 ASP 328 982 THR 329 983 SER 330 984 LEU 331 985 LEU 332 986 TYR 333 987 ASN 334 988 GLU 335 989 TYR 336 990 ILE 337 991 VAL 338 992 TYR 339 993 ASP 340 994 ILE 341 995 ALA 342 996 GLN 343 997 VAL 344 998 ASN 345 999 LEU 346 1000 LYS 347 1001 TYR 348 1002 LEU 349 1003 LEU 350 1004 LYS 351 1005 LEU 352 1006 LYS 353 1007 PHE 354 1008 ASN 355 1009 PHE 356 1010 LYS 357 1011 THR 358 1012 SER 359 1013 LEU 360 1014 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM [U-15N] TRIS 50 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' DTT 2 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version '3.2 and 3.5' loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MddNMR _Version 2.4 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version 8.7 loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ANALYSIS _Version 2.4.2 loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_steady-state_15N{1H}_NOE_measurement_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based steady-state 15N{1H} NOE measurement' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_15N_T1_measurement_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1 measurement' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-based_15N_T1rho_measurement_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-based 15N T1rho measurement' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.00 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 TSP N 15 'methyl protons' ppm 0.00 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'PARP-1_CAT_domain L713F mutant' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 657 3 VAL H H 8.325 0.02 1 2 657 3 VAL N N 123.283 0.1 1 3 658 4 ASN H H 8.668 0.02 1 4 658 4 ASN N N 124.767 0.1 1 5 660 6 GLY H H 8.960 0.02 1 6 660 6 GLY N N 110.645 0.1 1 7 661 7 THR H H 7.990 0.02 1 8 661 7 THR N N 113.524 0.1 1 9 662 8 LYS H H 8.468 0.02 1 10 662 8 LYS N N 122.523 0.1 1 11 663 9 SER H H 8.658 0.02 1 12 663 9 SER N N 117.320 0.1 1 13 664 10 LYS H H 9.596 0.02 1 14 664 10 LYS N N 128.205 0.1 1 15 665 11 LEU H H 8.497 0.02 1 16 665 11 LEU N N 123.160 0.1 1 17 667 13 LYS H H 9.428 0.02 1 18 667 13 LYS N N 127.070 0.1 1 19 669 15 VAL H H 7.143 0.02 1 20 669 15 VAL N N 114.862 0.1 1 21 670 16 GLN H H 8.042 0.02 1 22 670 16 GLN N N 119.747 0.1 1 23 671 17 ASP H H 8.482 0.02 1 24 671 17 ASP N N 116.950 0.1 1 25 672 18 LEU H H 7.507 0.02 1 26 672 18 LEU N N 123.261 0.1 1 27 673 19 ILE H H 8.219 0.02 1 28 673 19 ILE N N 119.441 0.1 1 29 674 20 LYS H H 8.214 0.02 1 30 674 20 LYS N N 118.440 0.1 1 31 675 21 MET H H 7.538 0.02 1 32 675 21 MET N N 116.514 0.1 1 33 676 22 ILE H H 8.097 0.02 1 34 676 22 ILE N N 116.150 0.1 1 35 677 23 PHE H H 7.513 0.02 1 36 677 23 PHE N N 117.050 0.1 1 37 678 24 ASP H H 6.859 0.02 1 38 678 24 ASP N N 118.887 0.1 1 39 679 25 VAL H H 8.729 0.02 1 40 679 25 VAL N N 129.200 0.1 1 41 680 26 GLU H H 8.451 0.02 1 42 680 26 GLU N N 121.113 0.1 1 43 681 27 SER H H 7.958 0.02 1 44 681 27 SER N N 117.032 0.1 1 45 682 28 MET H H 7.516 0.02 1 46 682 28 MET N N 122.464 0.1 1 47 683 29 LYS H H 7.970 0.02 1 48 683 29 LYS N N 117.947 0.1 1 49 684 30 LYS H H 8.211 0.02 1 50 684 30 LYS N N 118.263 0.1 1 51 685 31 ALA H H 7.613 0.02 1 52 685 31 ALA N N 120.973 0.1 1 53 686 32 MET H H 7.448 0.02 1 54 686 32 MET N N 114.807 0.1 1 55 687 33 VAL H H 8.367 0.02 1 56 687 33 VAL N N 120.003 0.1 1 57 688 34 GLU H H 8.160 0.02 1 58 688 34 GLU N N 123.835 0.1 1 59 689 35 TYR H H 7.453 0.02 1 60 689 35 TYR N N 117.753 0.1 1 61 690 36 GLU H H 7.980 0.02 1 62 690 36 GLU N N 110.398 0.1 1 63 691 37 ILE H H 7.484 0.02 1 64 691 37 ILE N N 118.631 0.1 1 65 692 38 ASP H H 8.064 0.02 1 66 692 38 ASP N N 124.439 0.1 1 67 693 39 LEU H H 8.202 0.02 1 68 693 39 LEU N N 127.650 0.1 1 69 694 40 GLN H H 8.211 0.02 1 70 694 40 GLN N N 116.390 0.1 1 71 695 41 LYS H H 7.102 0.02 1 72 695 41 LYS N N 117.756 0.1 1 73 696 42 MET H H 8.439 0.02 1 74 696 42 MET N N 121.555 0.1 1 75 698 44 LEU H H 8.296 0.02 1 76 698 44 LEU N N 121.013 0.1 1 77 700 46 LYS H H 7.878 0.02 1 78 700 46 LYS N N 118.752 0.1 1 79 701 47 LEU H H 7.336 0.02 1 80 701 47 LEU N N 122.642 0.1 1 81 702 48 SER H H 8.130 0.02 1 82 702 48 SER N N 118.777 0.1 1 83 703 49 LYS H H 8.956 0.02 1 84 703 49 LYS N N 125.342 0.1 1 85 704 50 ARG H H 8.356 0.02 1 86 704 50 ARG N N 117.437 0.1 1 87 705 51 GLN H H 7.649 0.02 1 88 705 51 GLN N N 120.829 0.1 1 89 706 52 ILE H H 7.760 0.02 1 90 706 52 ILE N N 119.148 0.1 1 91 707 53 GLN H H 8.645 0.02 1 92 707 53 GLN N N 117.831 0.1 1 93 708 54 ALA H H 8.038 0.02 1 94 708 54 ALA N N 122.280 0.1 1 95 710 56 TYR H H 8.476 0.02 1 96 710 56 TYR N N 122.548 0.1 1 97 711 57 SER H H 8.003 0.02 1 98 711 57 SER N N 113.543 0.1 1 99 712 58 ILE H H 7.696 0.02 1 100 712 58 ILE N N 122.022 0.1 1 101 713 59 PHE H H 8.167 0.02 1 102 713 59 PHE N N 119.508 0.1 1 103 714 60 SER H H 8.441 0.02 1 104 714 60 SER N N 115.862 0.1 1 105 715 61 GLU H H 7.755 0.02 1 106 715 61 GLU N N 122.746 0.1 1 107 716 62 VAL H H 8.680 0.02 1 108 716 62 VAL N N 121.502 0.1 1 109 717 63 GLN H H 8.002 0.02 1 110 717 63 GLN N N 118.049 0.1 1 111 718 64 GLN H H 7.864 0.02 1 112 718 64 GLN N N 119.237 0.1 1 113 719 65 ALA H H 8.075 0.02 1 114 719 65 ALA N N 123.093 0.1 1 115 720 66 VAL H H 8.544 0.02 1 116 720 66 VAL N N 118.505 0.1 1 117 721 67 SER H H 8.031 0.02 1 118 721 67 SER N N 116.202 0.1 1 119 722 68 GLN H H 7.941 0.02 1 120 722 68 GLN N N 118.130 0.1 1 121 723 69 GLY H H 7.807 0.02 1 122 723 69 GLY N N 108.774 0.1 1 123 724 70 SER H H 8.277 0.02 1 124 724 70 SER N N 115.546 0.1 1 125 725 71 SER H H 8.600 0.02 1 126 725 71 SER N N 117.028 0.1 1 127 726 72 ASP H H 8.798 0.02 1 128 726 72 ASP N N 122.678 0.1 1 129 727 73 SER H H 8.496 0.02 1 130 727 73 SER N N 115.137 0.1 1 131 728 74 GLN H H 7.796 0.02 1 132 728 74 GLN N N 123.236 0.1 1 133 729 75 ILE H H 7.979 0.02 1 134 729 75 ILE N N 119.445 0.1 1 135 730 76 LEU H H 8.454 0.02 1 136 730 76 LEU N N 125.673 0.1 1 137 731 77 ASP H H 7.852 0.02 1 138 731 77 ASP N N 119.252 0.1 1 139 732 78 LEU H H 8.143 0.02 1 140 732 78 LEU N N 119.044 0.1 1 141 733 79 SER H H 8.294 0.02 1 142 733 79 SER N N 115.073 0.1 1 143 734 80 ASN H H 8.747 0.02 1 144 734 80 ASN N N 119.075 0.1 1 145 735 81 ARG H H 8.318 0.02 1 146 735 81 ARG N N 121.811 0.1 1 147 736 82 PHE H H 8.222 0.02 1 148 736 82 PHE N N 122.366 0.1 1 149 737 83 TYR H H 8.104 0.02 1 150 737 83 TYR N N 115.466 0.1 1 151 738 84 THR H H 7.764 0.02 1 152 738 84 THR N N 115.380 0.1 1 153 739 85 LEU H H 7.350 0.02 1 154 739 85 LEU N N 122.954 0.1 1 155 740 86 ILE H H 7.737 0.02 1 156 740 86 ILE N N 116.630 0.1 1 157 742 88 HIS H H 9.042 0.02 1 158 742 88 HIS N N 123.059 0.1 1 159 743 89 ASP H H 8.633 0.02 1 160 743 89 ASP N N 121.406 0.1 1 161 744 90 PHE H H 8.551 0.02 1 162 744 90 PHE N N 122.582 0.1 1 163 745 91 GLY H H 8.691 0.02 1 164 745 91 GLY N N 111.053 0.1 1 165 746 92 MET H H 9.040 0.02 1 166 746 92 MET N N 124.858 0.1 1 167 747 93 LYS H H 7.857 0.02 1 168 747 93 LYS N N 120.882 0.1 1 169 748 94 LYS H H 8.200 0.02 1 170 748 94 LYS N N 122.208 0.1 1 171 751 97 LEU H H 8.459 0.02 1 172 751 97 LEU N N 123.606 0.1 1 173 752 98 LEU H H 7.852 0.02 1 174 752 98 LEU N N 121.837 0.1 1 175 753 99 ASN H H 7.604 0.02 1 176 753 99 ASN N N 113.607 0.1 1 177 754 100 ASN H H 7.445 0.02 1 178 754 100 ASN N N 114.539 0.1 1 179 755 101 ALA H H 8.954 0.02 1 180 755 101 ALA N N 125.460 0.1 1 181 756 102 ASP H H 8.371 0.02 1 182 756 102 ASP N N 118.083 0.1 1 183 757 103 SER H H 8.260 0.02 1 184 757 103 SER N N 116.900 0.1 1 185 758 104 VAL H H 7.670 0.02 1 186 758 104 VAL N N 121.417 0.1 1 187 759 105 GLN H H 8.130 0.02 1 188 759 105 GLN N N 118.946 0.1 1 189 760 106 ALA H H 7.858 0.02 1 190 760 106 ALA N N 120.388 0.1 1 191 761 107 LYS H H 7.978 0.02 1 192 761 107 LYS N N 117.136 0.1 1 193 762 108 ALA H H 8.274 0.02 1 194 762 108 ALA N N 123.869 0.1 1 195 763 109 GLU H H 7.795 0.02 1 196 763 109 GLU N N 117.772 0.1 1 197 764 110 MET H H 7.515 0.02 1 198 764 110 MET N N 118.958 0.1 1 199 765 111 LEU H H 8.078 0.02 1 200 765 111 LEU N N 119.757 0.1 1 201 766 112 ASP H H 8.211 0.02 1 202 766 112 ASP N N 119.090 0.1 1 203 767 113 ASN H H 7.854 0.02 1 204 767 113 ASN N N 117.876 0.1 1 205 768 114 LEU H H 9.034 0.02 1 206 768 114 LEU N N 121.406 0.1 1 207 769 115 LEU H H 8.511 0.02 1 208 769 115 LEU N N 119.599 0.1 1 209 770 116 ASP H H 7.302 0.02 1 210 770 116 ASP N N 119.487 0.1 1 211 771 117 ILE H H 8.628 0.02 1 212 771 117 ILE N N 127.758 0.1 1 213 772 118 GLU H H 8.668 0.02 1 214 772 118 GLU N N 121.266 0.1 1 215 773 119 VAL H H 7.696 0.02 1 216 773 119 VAL N N 119.165 0.1 1 217 774 120 ALA H H 7.973 0.02 1 218 774 120 ALA N N 122.398 0.1 1 219 775 121 TYR H H 9.288 0.02 1 220 775 121 TYR N N 118.148 0.1 1 221 776 122 SER H H 8.865 0.02 1 222 776 122 SER N N 115.248 0.1 1 223 777 123 LEU H H 8.158 0.02 1 224 777 123 LEU N N 123.038 0.1 1 225 778 124 LEU H H 7.932 0.02 1 226 778 124 LEU N N 120.034 0.1 1 227 779 125 ARG H H 7.852 0.02 1 228 779 125 ARG N N 117.065 0.1 1 229 780 126 GLY H H 7.776 0.02 1 230 780 126 GLY N N 108.231 0.1 1 231 781 127 GLY H H 8.026 0.02 1 232 781 127 GLY N N 107.881 0.1 1 233 782 128 SER H H 8.286 0.02 1 234 782 128 SER N N 115.238 0.1 1 235 783 129 ASP H H 8.456 0.02 1 236 783 129 ASP N N 123.127 0.1 1 237 784 130 ASP H H 8.191 0.02 1 238 784 130 ASP N N 120.632 0.1 1 239 785 131 SER H H 8.621 0.02 1 240 785 131 SER N N 119.808 0.1 1 241 786 132 SER H H 8.701 0.02 1 242 786 132 SER N N 117.428 0.1 1 243 787 133 LYS H H 7.446 0.02 1 244 787 133 LYS N N 122.314 0.1 1 245 788 134 ASP H H 9.003 0.02 1 246 788 134 ASP N N 125.783 0.1 1 247 790 136 ILE H H 8.940 0.02 1 248 790 136 ILE N N 117.870 0.1 1 249 791 137 ASP H H 7.355 0.02 1 250 791 137 ASP N N 121.267 0.1 1 251 792 138 VAL H H 7.790 0.02 1 252 792 138 VAL N N 121.225 0.1 1 253 793 139 ASN H H 8.027 0.02 1 254 793 139 ASN N N 118.830 0.1 1 255 794 140 TYR H H 8.529 0.02 1 256 794 140 TYR N N 119.127 0.1 1 257 795 141 GLU H H 8.256 0.02 1 258 795 141 GLU N N 120.755 0.1 1 259 796 142 LYS H H 7.583 0.02 1 260 796 142 LYS N N 117.163 0.1 1 261 797 143 LEU H H 7.401 0.02 1 262 797 143 LEU N N 113.711 0.1 1 263 798 144 LYS H H 7.554 0.02 1 264 798 144 LYS N N 114.429 0.1 1 265 799 145 THR H H 8.402 0.02 1 266 799 145 THR N N 114.542 0.1 1 267 800 146 ASP H H 8.312 0.02 1 268 800 146 ASP N N 128.136 0.1 1 269 801 147 ILE H H 8.118 0.02 1 270 801 147 ILE N N 125.955 0.1 1 271 802 148 LYS H H 8.802 0.02 1 272 802 148 LYS N N 125.871 0.1 1 273 803 149 VAL H H 9.211 0.02 1 274 803 149 VAL N N 123.512 0.1 1 275 804 150 VAL H H 8.657 0.02 1 276 804 150 VAL N N 131.118 0.1 1 277 805 151 ASP H H 8.813 0.02 1 278 805 151 ASP N N 128.377 0.1 1 279 806 152 ARG H H 8.822 0.02 1 280 806 152 ARG N N 126.926 0.1 1 281 807 153 ASP H H 8.499 0.02 1 282 807 153 ASP N N 117.453 0.1 1 283 808 154 SER H H 7.668 0.02 1 284 808 154 SER N N 115.382 0.1 1 285 809 155 GLU H H 9.013 0.02 1 286 809 155 GLU N N 123.626 0.1 1 287 810 156 GLU H H 8.646 0.02 1 288 810 156 GLU N N 118.026 0.1 1 289 811 157 ALA H H 7.415 0.02 1 290 811 157 ALA N N 119.526 0.1 1 291 812 158 GLU H H 7.764 0.02 1 292 812 158 GLU N N 118.311 0.1 1 293 813 159 ILE H H 8.058 0.02 1 294 813 159 ILE N N 120.490 0.1 1 295 814 160 ILE H H 7.734 0.02 1 296 814 160 ILE N N 119.876 0.1 1 297 815 161 ARG H H 8.851 0.02 1 298 815 161 ARG N N 118.282 0.1 1 299 816 162 LYS H H 8.184 0.02 1 300 816 162 LYS N N 121.901 0.1 1 301 817 163 TYR H H 8.431 0.02 1 302 817 163 TYR N N 122.402 0.1 1 303 818 164 VAL H H 8.387 0.02 1 304 818 164 VAL N N 119.536 0.1 1 305 819 165 LYS H H 8.121 0.02 1 306 819 165 LYS N N 117.257 0.1 1 307 820 166 ASN H H 9.207 0.02 1 308 820 166 ASN N N 115.371 0.1 1 309 821 167 THR H H 7.428 0.02 1 310 821 167 THR N N 106.128 0.1 1 311 822 168 HIS H H 7.038 0.02 1 312 822 168 HIS N N 120.256 0.1 1 313 828 174 ALA H H 8.487 0.02 1 314 828 174 ALA N N 122.135 0.1 1 315 829 175 TYR H H 6.934 0.02 1 316 829 175 TYR N N 111.303 0.1 1 317 830 176 ASP H H 8.234 0.02 1 318 830 176 ASP N N 119.088 0.1 1 319 831 177 LEU H H 8.795 0.02 1 320 831 177 LEU N N 124.448 0.1 1 321 832 178 GLU H H 8.653 0.02 1 322 832 178 GLU N N 122.136 0.1 1 323 833 179 VAL H H 9.169 0.02 1 324 833 179 VAL N N 125.894 0.1 1 325 834 180 ILE H H 8.993 0.02 1 326 834 180 ILE N N 129.488 0.1 1 327 835 181 ASP H H 7.256 0.02 1 328 835 181 ASP N N 114.542 0.1 1 329 836 182 ILE H H 8.630 0.02 1 330 836 182 ILE N N 119.547 0.1 1 331 837 183 PHE H H 9.404 0.02 1 332 837 183 PHE N N 123.634 0.1 1 333 838 184 LYS H H 9.636 0.02 1 334 838 184 LYS N N 126.537 0.1 1 335 839 185 ILE H H 7.882 0.02 1 336 839 185 ILE N N 119.995 0.1 1 337 840 186 GLU H H 8.125 0.02 1 338 840 186 GLU N N 119.600 0.1 1 339 841 187 ARG H H 9.744 0.02 1 340 841 187 ARG N N 131.602 0.1 1 341 842 188 GLU H H 8.870 0.02 1 342 842 188 GLU N N 128.114 0.1 1 343 843 189 GLY H H 9.172 0.02 1 344 843 189 GLY N N 114.770 0.1 1 345 844 190 GLU H H 7.795 0.02 1 346 844 190 GLU N N 124.589 0.1 1 347 845 191 CYS H H 9.149 0.02 1 348 845 191 CYS N N 118.199 0.1 1 349 846 192 GLN H H 8.472 0.02 1 350 846 192 GLN N N 119.740 0.1 1 351 847 193 ARG H H 7.564 0.02 1 352 847 193 ARG N N 120.319 0.1 1 353 848 194 TYR H H 8.180 0.02 1 354 848 194 TYR N N 118.365 0.1 1 355 849 195 LYS H H 7.240 0.02 1 356 849 195 LYS N N 118.192 0.1 1 357 851 197 PHE H H 8.141 0.02 1 358 851 197 PHE N N 115.889 0.1 1 359 852 198 LYS H H 7.334 0.02 1 360 852 198 LYS N N 119.951 0.1 1 361 853 199 GLN H H 7.031 0.02 1 362 853 199 GLN N N 110.737 0.1 1 363 854 200 LEU H H 7.580 0.02 1 364 854 200 LEU N N 123.951 0.1 1 365 855 201 HIS H H 7.804 0.02 1 366 855 201 HIS N N 118.606 0.1 1 367 856 202 ASN H H 8.668 0.02 1 368 856 202 ASN N N 112.793 0.1 1 369 857 203 ARG H H 8.010 0.02 1 370 857 203 ARG N N 118.764 0.1 1 371 858 204 ARG H H 8.415 0.02 1 372 858 204 ARG N N 122.405 0.1 1 373 859 205 LEU H H 8.139 0.02 1 374 859 205 LEU N N 125.321 0.1 1 375 860 206 LEU H H 8.798 0.02 1 376 860 206 LEU N N 126.145 0.1 1 377 861 207 TRP H H 8.647 0.02 1 378 861 207 TRP N N 119.552 0.1 1 379 862 208 HIS H H 8.950 0.02 1 380 862 208 HIS N N 118.064 0.1 1 381 864 210 SER H H 7.329 0.02 1 382 864 210 SER N N 110.618 0.1 1 383 865 211 ARG H H 7.950 0.02 1 384 865 211 ARG N N 121.502 0.1 1 385 866 212 THR H H 9.416 0.02 1 386 866 212 THR N N 119.351 0.1 1 387 867 213 THR H H 7.486 0.02 1 388 867 213 THR N N 107.087 0.1 1 389 868 214 ASN H H 7.984 0.02 1 390 868 214 ASN N N 117.937 0.1 1 391 869 215 PHE H H 7.885 0.02 1 392 869 215 PHE N N 118.393 0.1 1 393 870 216 ALA H H 9.346 0.02 1 394 870 216 ALA N N 125.565 0.1 1 395 871 217 GLY H H 8.972 0.02 1 396 871 217 GLY N N 109.737 0.1 1 397 872 218 ILE H H 8.288 0.02 1 398 872 218 ILE N N 122.008 0.1 1 399 873 219 LEU H H 8.669 0.02 1 400 873 219 LEU N N 116.495 0.1 1 401 874 220 SER H H 8.037 0.02 1 402 874 220 SER N N 112.634 0.1 1 403 875 221 GLN H H 8.448 0.02 1 404 875 221 GLN N N 117.647 0.1 1 405 876 222 GLY H H 7.954 0.02 1 406 876 222 GLY N N 113.962 0.1 1 407 877 223 LEU H H 8.609 0.02 1 408 877 223 LEU N N 116.861 0.1 1 409 878 224 ARG H H 8.684 0.02 1 410 878 224 ARG N N 124.807 0.1 1 411 879 225 ILE H H 7.805 0.02 1 412 879 225 ILE N N 120.027 0.1 1 413 880 226 ALA H H 8.312 0.02 1 414 880 226 ALA N N 130.985 0.1 1 415 883 229 GLU H H 9.130 0.02 1 416 883 229 GLU N N 113.277 0.1 1 417 884 230 ALA H H 7.394 0.02 1 418 884 230 ALA N N 120.582 0.1 1 419 886 232 VAL H H 8.824 0.02 1 420 886 232 VAL N N 120.764 0.1 1 421 887 233 THR H H 7.244 0.02 1 422 887 233 THR N N 109.176 0.1 1 423 888 234 GLY H H 8.040 0.02 1 424 888 234 GLY N N 108.375 0.1 1 425 889 235 TYR H H 7.359 0.02 1 426 889 235 TYR N N 118.491 0.1 1 427 890 236 MET H H 9.248 0.02 1 428 890 236 MET N N 124.768 0.1 1 429 891 237 PHE H H 8.625 0.02 1 430 891 237 PHE N N 113.773 0.1 1 431 892 238 GLY H H 7.862 0.02 1 432 892 238 GLY N N 104.977 0.1 1 433 893 239 LYS H H 9.140 0.02 1 434 893 239 LYS N N 121.526 0.1 1 435 894 240 GLY H H 7.034 0.02 1 436 894 240 GLY N N 110.922 0.1 1 437 895 241 ILE H H 8.716 0.02 1 438 895 241 ILE N N 121.704 0.1 1 439 896 242 TYR H H 8.878 0.02 1 440 896 242 TYR N N 127.417 0.1 1 441 897 243 PHE H H 9.979 0.02 1 442 897 243 PHE N N 120.786 0.1 1 443 898 244 ALA H H 9.055 0.02 1 444 898 244 ALA N N 123.944 0.1 1 445 899 245 ASP H H 9.237 0.02 1 446 899 245 ASP N N 117.070 0.1 1 447 900 246 MET H H 7.224 0.02 1 448 900 246 MET N N 112.874 0.1 1 449 901 247 VAL H H 8.258 0.02 1 450 901 247 VAL N N 126.748 0.1 1 451 902 248 SER H H 7.050 0.02 1 452 902 248 SER N N 113.386 0.1 1 453 903 249 LYS H H 6.775 0.02 1 454 903 249 LYS N N 119.919 0.1 1 455 904 250 SER H H 6.646 0.02 1 456 904 250 SER N N 112.584 0.1 1 457 905 251 ALA H H 8.872 0.02 1 458 905 251 ALA N N 123.180 0.1 1 459 906 252 ASN H H 7.358 0.02 1 460 906 252 ASN N N 116.630 0.1 1 461 907 253 TYR H H 7.690 0.02 1 462 907 253 TYR N N 117.177 0.1 1 463 908 254 CYS H H 7.503 0.02 1 464 908 254 CYS N N 116.777 0.1 1 465 909 255 HIS H H 7.578 0.02 1 466 909 255 HIS N N 113.433 0.1 1 467 910 256 THR H H 7.304 0.02 1 468 910 256 THR N N 108.037 0.1 1 469 911 257 SER H H 8.022 0.02 1 470 911 257 SER N N 113.332 0.1 1 471 912 258 GLN H H 8.373 0.02 1 472 912 258 GLN N N 119.180 0.1 1 473 913 259 GLY H H 8.079 0.02 1 474 913 259 GLY N N 104.385 0.1 1 475 914 260 ASP H H 7.244 0.02 1 476 914 260 ASP N N 119.458 0.1 1 477 916 262 ILE H H 7.793 0.02 1 478 916 262 ILE N N 121.918 0.1 1 479 917 263 GLY H H 9.100 0.02 1 480 917 263 GLY N N 113.613 0.1 1 481 918 264 LEU H H 9.588 0.02 1 482 918 264 LEU N N 120.931 0.1 1 483 919 265 ILE H H 8.365 0.02 1 484 919 265 ILE N N 115.092 0.1 1 485 921 267 LEU H H 8.778 0.02 1 486 921 267 LEU N N 118.095 0.1 1 487 922 268 GLY H H 9.504 0.02 1 488 922 268 GLY N N 109.712 0.1 1 489 923 269 GLU H H 8.856 0.02 1 490 923 269 GLU N N 126.124 0.1 1 491 924 270 VAL H H 8.797 0.02 1 492 924 270 VAL N N 127.296 0.1 1 493 925 271 ALA H H 8.243 0.02 1 494 925 271 ALA N N 130.542 0.1 1 495 926 272 LEU H H 7.723 0.02 1 496 926 272 LEU N N 123.454 0.1 1 497 927 273 GLY H H 7.332 0.02 1 498 927 273 GLY N N 104.640 0.1 1 499 928 274 ASN H H 11.697 0.02 1 500 928 274 ASN N N 128.348 0.1 1 501 929 275 MET H H 8.932 0.02 1 502 929 275 MET N N 125.811 0.1 1 503 930 276 TYR H H 9.733 0.02 1 504 930 276 TYR N N 128.524 0.1 1 505 931 277 GLU H H 8.757 0.02 1 506 931 277 GLU N N 128.527 0.1 1 507 932 278 LEU H H 8.749 0.02 1 508 932 278 LEU N N 124.952 0.1 1 509 933 279 LYS H H 8.606 0.02 1 510 933 279 LYS N N 117.856 0.1 1 511 934 280 HIS H H 7.224 0.02 1 512 934 280 HIS N N 113.121 0.1 1 513 935 281 ALA H H 8.504 0.02 1 514 935 281 ALA N N 122.314 0.1 1 515 936 282 SER H H 7.170 0.02 1 516 936 282 SER N N 116.126 0.1 1 517 938 284 ILE H H 7.013 0.02 1 518 938 284 ILE N N 127.364 0.1 1 519 939 285 SER H H 8.765 0.02 1 520 939 285 SER N N 120.029 0.1 1 521 940 286 LYS H H 7.452 0.02 1 522 940 286 LYS N N 120.850 0.1 1 523 941 287 LEU H H 8.573 0.02 1 524 941 287 LEU N N 125.535 0.1 1 525 943 289 LYS H H 8.206 0.02 1 526 943 289 LYS N N 121.896 0.1 1 527 944 290 GLY H H 8.787 0.02 1 528 944 290 GLY N N 113.610 0.1 1 529 945 291 LYS H H 7.499 0.02 1 530 945 291 LYS N N 116.310 0.1 1 531 946 292 HIS H H 9.605 0.02 1 532 946 292 HIS N N 117.716 0.1 1 533 947 293 SER H H 8.264 0.02 1 534 947 293 SER N N 113.793 0.1 1 535 948 294 VAL H H 9.265 0.02 1 536 948 294 VAL N N 120.495 0.1 1 537 949 295 LYS H H 8.156 0.02 1 538 949 295 LYS N N 125.781 0.1 1 539 950 296 GLY H H 9.436 0.02 1 540 950 296 GLY N N 115.648 0.1 1 541 951 297 LEU H H 8.524 0.02 1 542 951 297 LEU N N 125.127 0.1 1 543 952 298 GLY H H 8.990 0.02 1 544 952 298 GLY N N 109.495 0.1 1 545 953 299 LYS H H 7.874 0.02 1 546 953 299 LYS N N 121.208 0.1 1 547 954 300 THR H H 7.750 0.02 1 548 954 300 THR N N 116.633 0.1 1 549 955 301 THR H H 9.256 0.02 1 550 955 301 THR N N 120.939 0.1 1 551 957 303 ASP H H 8.599 0.02 1 552 957 303 ASP N N 126.446 0.1 1 553 959 305 SER H H 8.512 0.02 1 554 959 305 SER N N 115.255 0.1 1 555 960 306 ALA H H 7.623 0.02 1 556 960 306 ALA N N 123.603 0.1 1 557 961 307 ASN H H 7.129 0.02 1 558 961 307 ASN N N 116.690 0.1 1 559 962 308 ILE H H 7.873 0.02 1 560 962 308 ILE N N 116.883 0.1 1 561 963 309 SER H H 8.277 0.02 1 562 963 309 SER N N 115.820 0.1 1 563 964 310 LEU H H 9.259 0.02 1 564 964 310 LEU N N 128.903 0.1 1 565 965 311 ASP H H 9.389 0.02 1 566 965 311 ASP N N 128.222 0.1 1 567 966 312 GLY H H 8.098 0.02 1 568 966 312 GLY N N 102.493 0.1 1 569 967 313 VAL H H 7.523 0.02 1 570 967 313 VAL N N 121.726 0.1 1 571 968 314 ASP H H 8.354 0.02 1 572 968 314 ASP N N 126.650 0.1 1 573 969 315 VAL H H 9.139 0.02 1 574 969 315 VAL N N 123.514 0.1 1 575 971 317 LEU H H 6.864 0.02 1 576 971 317 LEU N N 111.393 0.1 1 577 972 318 GLY H H 8.725 0.02 1 578 972 318 GLY N N 106.399 0.1 1 579 973 319 THR H H 7.709 0.02 1 580 973 319 THR N N 108.325 0.1 1 581 974 320 GLY H H 8.350 0.02 1 582 974 320 GLY N N 108.668 0.1 1 583 975 321 ILE H H 9.334 0.02 1 584 975 321 ILE N N 122.840 0.1 1 585 976 322 SER H H 8.508 0.02 1 586 976 322 SER N N 115.090 0.1 1 587 977 323 SER H H 8.849 0.02 1 588 977 323 SER N N 122.521 0.1 1 589 978 324 GLY H H 8.460 0.02 1 590 978 324 GLY N N 110.580 0.1 1 591 979 325 VAL H H 7.725 0.02 1 592 979 325 VAL N N 121.531 0.1 1 593 980 326 ASN H H 8.578 0.02 1 594 980 326 ASN N N 123.948 0.1 1 595 981 327 ASP H H 8.942 0.02 1 596 981 327 ASP N N 119.413 0.1 1 597 982 328 THR H H 6.985 0.02 1 598 982 328 THR N N 109.558 0.1 1 599 983 329 SER H H 8.456 0.02 1 600 983 329 SER N N 120.631 0.1 1 601 984 330 LEU H H 8.226 0.02 1 602 984 330 LEU N N 125.391 0.1 1 603 985 331 LEU H H 8.872 0.02 1 604 985 331 LEU N N 123.813 0.1 1 605 986 332 TYR H H 7.242 0.02 1 606 986 332 TYR N N 113.877 0.1 1 607 987 333 ASN H H 10.497 0.02 1 608 987 333 ASN N N 119.372 0.1 1 609 988 334 GLU H H 8.522 0.02 1 610 988 334 GLU N N 119.363 0.1 1 611 989 335 TYR H H 8.662 0.02 1 612 989 335 TYR N N 120.535 0.1 1 613 990 336 ILE H H 9.235 0.02 1 614 990 336 ILE N N 123.289 0.1 1 615 991 337 VAL H H 7.666 0.02 1 616 991 337 VAL N N 113.086 0.1 1 617 992 338 TYR H H 9.052 0.02 1 618 992 338 TYR N N 118.365 0.1 1 619 993 339 ASP H H 6.824 0.02 1 620 993 339 ASP N N 119.778 0.1 1 621 994 340 ILE H H 8.465 0.02 1 622 994 340 ILE N N 121.095 0.1 1 623 995 341 ALA H H 9.171 0.02 1 624 995 341 ALA N N 123.246 0.1 1 625 996 342 GLN H H 7.119 0.02 1 626 996 342 GLN N N 113.257 0.1 1 627 997 343 VAL H H 6.768 0.02 1 628 997 343 VAL N N 115.803 0.1 1 629 998 344 ASN H H 8.728 0.02 1 630 998 344 ASN N N 125.312 0.1 1 631 999 345 LEU H H 10.227 0.02 1 632 999 345 LEU N N 129.065 0.1 1 633 1000 346 LYS H H 8.186 0.02 1 634 1000 346 LYS N N 118.260 0.1 1 635 1001 347 TYR H H 8.294 0.02 1 636 1001 347 TYR N N 112.978 0.1 1 637 1002 348 LEU H H 9.413 0.02 1 638 1002 348 LEU N N 123.431 0.1 1 639 1003 349 LEU H H 9.798 0.02 1 640 1003 349 LEU N N 127.603 0.1 1 641 1004 350 LYS H H 8.643 0.02 1 642 1004 350 LYS N N 121.894 0.1 1 643 1005 351 LEU H H 9.323 0.02 1 644 1005 351 LEU N N 127.923 0.1 1 645 1006 352 LYS H H 9.155 0.02 1 646 1006 352 LYS N N 122.297 0.1 1 647 1007 353 PHE H H 9.266 0.02 1 648 1007 353 PHE N N 127.847 0.1 1 649 1008 354 ASN H H 8.717 0.02 1 650 1008 354 ASN N N 122.467 0.1 1 651 1009 355 PHE H H 8.702 0.02 1 652 1009 355 PHE N N 124.833 0.1 1 653 1010 356 LYS H H 8.459 0.02 1 654 1010 356 LYS N N 122.918 0.1 1 655 1011 357 THR H H 8.276 0.02 1 656 1011 357 THR N N 114.626 0.1 1 657 1012 358 SER H H 8.253 0.02 1 658 1012 358 SER N N 117.857 0.1 1 659 1013 359 LEU H H 8.121 0.02 1 660 1013 359 LEU N N 124.290 0.1 1 661 1014 360 TRP H H 7.504 0.02 1 662 1014 360 TRP N N 125.399 0.1 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units ms _Mol_system_component_name 'PARP-1_CAT_domain L713F mutant' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 VAL N 1135 22 2 4 ASN N 1194 37 3 6 GLY N 1012 40 4 7 THR N 1220 33 5 8 LYS N 1361 18 6 9 SER N 1392 37 7 10 LYS N 1571 48 8 11 LEU N 1923 45 9 15 VAL N 2874 239 10 16 GLN N 2789 264 11 17 ASP N 2927 189 12 18 LEU N 2856 189 13 19 ILE N 2957 120 14 20 LYS N 2890 85 15 21 MET N 2874 63 16 22 ILE N 2856 290 17 23 PHE N 3155 107 18 24 ASP N 2723 42 19 25 VAL N 2610 155 20 26 GLU N 2407 70 21 27 SER N 2762 202 22 28 MET N 2283 94 23 29 LYS N 2356 48 24 30 LYS N 2691 78 25 31 ALA N 2740 80 26 32 MET N 2085 49 27 33 VAL N 2958 182 28 34 GLU N 2549 90 29 35 TYR N 2741 57 30 36 GLU N 2677 148 31 37 ILE N 2725 78 32 38 ASP N 2747 134 33 39 LEU N 2624 89 34 40 GLN N 2779 119 35 41 LYS N 2704 113 36 42 MET N 2628 59 37 44 LEU N 2405 82 38 46 LYS N 2750 157 39 47 LEU N 2204 777 40 48 SER N 2210 165 41 49 LYS N 2268 266 42 50 ARG N 2543 160 43 51 GLN N 2569 64 44 52 ILE N 2465 203 45 53 GLN N 2611 210 46 54 ALA N 2517 85 47 56 TYR N 1424 41 48 57 SER N 1107 59 49 58 ILE N 2536 101 50 59 PHE N 2345 135 51 60 SER N 2192 23 52 61 GLU N 2195 98 53 62 VAL N 2399 75 54 63 GLN N 2391 41 55 64 GLN N 2291 35 56 65 ALA N 2329 38 57 66 VAL N 1990 78 58 67 SER N 1933 62 59 68 GLN N 1927 32 60 69 GLY N 1694 23 61 70 SER N 1136 17 62 71 SER N 1406 27 63 72 ASP N 1912 59 64 73 SER N 2507 38 65 74 GLN N 1874 38 66 75 ILE N 2256 72 67 76 LEU N 2172 64 68 77 ASP N 2244 40 69 78 LEU N 2463 36 70 79 SER N 2137 48 71 80 ASN N 2548 53 72 81 ARG N 2376 76 73 82 PHE N 2317 43 74 83 TYR N 2754 81 75 84 THR N 2605 61 76 85 LEU N 2527 76 77 86 ILE N 2728 26 78 88 HIS N 2788 124 79 89 ASP N 2769 166 80 90 PHE N 2123 102 81 91 GLY N 1831 28 82 93 LYS N 1987 59 83 94 LYS N 1927 34 84 97 LEU N 2022 84 85 98 LEU N 2064 102 86 99 ASN N 1592 42 87 100 ASN N 2207 97 88 101 ALA N 2236 278 89 102 ASP N 2049 67 90 103 SER N 2184 44 91 104 VAL N 2495 31 92 105 GLN N 2200 35 93 106 ALA N 2453 28 94 107 LYS N 2891 155 95 108 ALA N 2344 79 96 109 GLU N 2613 164 97 110 MET N 2398 151 98 111 LEU N 2519 60 99 112 ASP N 2810 289 100 113 ASN N 2740 188 101 114 LEU N 2609 104 102 116 ASP N 2778 70 103 117 ILE N 2387 217 104 118 GLU N 2615 96 105 119 VAL N 2904 136 106 120 ALA N 2437 54 107 121 TYR N 2405 134 108 122 SER N 2629 169 109 123 LEU N 2481 178 110 124 LEU N 2400 34 111 125 ARG N 2204 20 112 126 GLY N 1313 65 113 127 GLY N 1045 27 114 128 SER N 1679 68 115 129 ASP N 1206 44 116 130 ASP N 1185 11 117 131 SER N 1856 180 118 132 SER N 1352 92 119 133 LYS N 1659 20 120 134 ASP N 2084 85 121 136 ILE N 2642 42 122 137 ASP N 2351 264 123 138 VAL N 2711 92 124 139 ASN N 2826 118 125 140 TYR N 2401 112 126 141 GLU N 2432 139 127 142 LYS N 2616 126 128 143 LEU N 2600 129 129 144 LYS N 2660 101 130 145 THR N 2784 152 131 146 ASP N 2889 177 132 147 ILE N 2696 145 133 148 LYS N 2757 76 134 149 VAL N 2945 121 135 150 VAL N 2973 114 136 151 ASP N 2569 166 137 152 ARG N 2683 229 138 153 ASP N 2198 80 139 154 SER N 2428 67 140 155 GLU N 2657 99 141 156 GLU N 2591 129 142 157 ALA N 2616 132 143 158 GLU N 2456 103 144 159 ILE N 2759 92 145 160 ILE N 2515 116 146 161 ARG N 2747 22 147 162 LYS N 2906 117 148 163 TYR N 2520 58 149 164 VAL N 3123 168 150 165 LYS N 2686 403 151 166 ASN N 2273 155 152 167 THR N 2416 98 153 168 HIS N 2077 447 154 175 TYR N 2214 36 155 176 ASP N 2717 115 156 178 GLU N 3062 91 157 179 VAL N 2613 49 158 180 ILE N 2766 180 159 181 ASP N 2902 142 160 182 ILE N 3023 263 161 183 PHE N 2921 134 162 184 LYS N 3139 123 163 185 ILE N 2281 109 164 186 GLU N 2664 160 165 188 GLU N 2805 113 166 189 GLY N 2619 310 167 190 GLU N 2184 99 168 191 CYS N 2519 251 169 192 GLN N 2415 155 170 193 ARG N 2427 172 171 194 TYR N 2873 139 172 195 LYS N 2783 139 173 197 PHE N 2499 84 174 198 LYS N 2350 118 175 199 GLN N 2226 112 176 200 LEU N 2423 115 177 201 HIS N 2217 131 178 202 ASN N 2426 148 179 203 ARG N 2861 45 180 205 LEU N 2609 96 181 206 LEU N 3079 179 182 207 TRP N 3040 164 183 208 HIS N 2642 104 184 210 SER N 2630 215 185 211 ARG N 2386 272 186 212 THR N 2339 90 187 213 THR N 2468 76 188 214 ASN N 2546 88 189 215 PHE N 2518 147 190 216 ALA N 2662 56 191 217 GLY N 2401 204 192 218 ILE N 2635 30 193 219 LEU N 2529 143 194 220 SER N 2178 94 195 221 GLN N 2374 96 196 222 GLY N 2300 185 197 223 LEU N 1444 55 198 224 ARG N 1329 43 199 225 ILE N 2472 228 200 226 ALA N 2565 158 201 229 GLU N 2268 78 202 230 ALA N 2622 57 203 232 VAL N 1910 237 204 233 THR N 1753 146 205 234 GLY N 1837 231 206 235 TYR N 1790 61 207 237 PHE N 2275 267 208 238 GLY N 1928 131 209 239 LYS N 2440 193 210 240 GLY N 2316 159 211 241 ILE N 2208 66 212 242 TYR N 2494 332 213 245 ASP N 2390 611 214 246 MET N 2407 54 215 247 VAL N 2263 192 216 248 SER N 2356 265 217 249 LYS N 2381 289 218 250 SER N 2539 296 219 251 ALA N 2821 863 220 252 ASN N 2099 219 221 253 TYR N 2749 105 222 254 CYS N 2410 196 223 255 HIS N 2075 62 224 256 THR N 2567 49 225 257 SER N 2112 82 226 258 GLN N 2467 222 227 259 GLY N 2327 416 228 260 ASP N 2426 135 229 262 ILE N 2432 40 230 263 GLY N 2430 83 231 264 LEU N 2914 181 232 265 ILE N 2949 187 233 267 LEU N 2515 199 234 269 GLU N 2356 223 235 270 VAL N 2673 169 236 271 ALA N 2517 134 237 272 LEU N 2525 224 238 273 GLY N 2754 162 239 274 ASN N 2833 408 240 275 MET N 2766 226 241 276 TYR N 3099 201 242 277 GLU N 2818 49 243 278 LEU N 2616 201 244 279 LYS N 2492 129 245 280 HIS N 2191 212 246 281 ALA N 2259 71 247 282 SER N 2252 225 248 286 LYS N 2560 347 249 287 LEU N 2544 122 250 289 LYS N 2726 144 251 291 LYS N 2752 95 252 292 HIS N 2930 138 253 293 SER N 2663 240 254 294 VAL N 2970 295 255 295 LYS N 2634 139 256 296 GLY N 2631 279 257 297 LEU N 2621 131 258 299 LYS N 2213 171 259 300 THR N 2592 145 260 301 THR N 2629 162 261 303 ASP N 2827 318 262 305 SER N 2507 67 263 306 ALA N 2735 77 264 307 ASN N 2184 30 265 308 ILE N 2492 155 266 309 SER N 2818 62 267 310 LEU N 2506 142 268 312 GLY N 2394 62 269 313 VAL N 2139 31 270 314 ASP N 2493 74 271 317 LEU N 1582 66 272 318 GLY N 2587 93 273 319 THR N 2918 191 274 320 GLY N 2729 143 275 321 ILE N 2508 172 276 322 SER N 2507 61 277 323 SER N 2492 62 278 324 GLY N 2241 122 279 325 VAL N 2525 42 280 326 ASN N 2535 148 281 327 ASP N 2829 198 282 328 THR N 2419 86 283 329 SER N 2308 205 284 330 LEU N 2362 87 285 331 LEU N 2725 228 286 332 TYR N 2644 120 287 333 ASN N 2434 199 288 334 GLU N 2409 165 289 335 TYR N 2629 235 290 336 ILE N 2849 134 291 337 VAL N 2741 187 292 338 TYR N 2875 472 293 339 ASP N 2703 45 294 340 ILE N 2469 55 295 341 ALA N 2786 129 296 342 GLN N 2534 183 297 343 VAL N 2718 108 298 344 ASN N 2744 243 299 346 LYS N 2697 146 300 347 TYR N 2851 275 301 348 LEU N 2693 616 302 349 LEU N 2825 395 303 350 LYS N 2888 128 304 351 LEU N 2648 137 305 352 LYS N 2478 200 306 353 PHE N 2585 184 307 354 ASN N 2814 172 308 355 PHE N 2247 51 309 356 LYS N 1373 65 310 357 THR N 1034 26 311 358 SER N 907 22 312 359 LEU N 851 11 313 360 TRP N 919 1 stop_ save_ save_heteronuclear_T1rho_list_1 _Saveframe_category T1rho_relaxation _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. The B1 field strength and offset for the T1rho experiments were 1.56 KHz and 117.074 ppm respectively. The T1rho values given here are all corrected for 15N offset using equation (1) of Lakomek et al. ; loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1rho_coherence_type Nz _T1rho_value_units ms _Text_data_format . _Text_data . loop_ _T1rho_ID _Residue_seq_code _Residue_label _Atom_name _T1rho_value _T1rho_value_error 1 3 VAL N 229.59 9.24 2 4 ASN N 101.79 3.23 3 6 GLY N 78.29 4.34 4 7 THR N 61.02 2.15 5 8 LYS N 48.60 1.53 6 9 SER N 45.65 1.31 7 10 LYS N 32.94 0.66 8 11 LEU N 36.05 1.86 9 15 VAL N 25.63 0.56 10 16 GLN N 25.18 0.46 11 17 ASP N 26.05 0.70 12 18 LEU N 22.97 0.50 13 19 ILE N 24.28 0.68 14 20 LYS N 25.79 0.63 15 21 MET N 26.45 0.65 16 22 ILE N 18.76 0.89 17 23 PHE N 27.97 1.02 18 24 ASP N 34.37 0.77 19 25 VAL N 25.21 0.79 20 26 GLU N 25.36 0.43 21 27 SER N 26.08 0.62 22 28 MET N 25.86 0.76 23 29 LYS N 27.16 0.67 24 30 LYS N 24.89 0.65 25 31 ALA N 25.14 0.69 26 32 MET N 28.64 0.41 27 33 VAL N 24.35 0.57 28 34 GLU N 23.13 0.80 29 35 TYR N 27.83 0.32 30 36 GLU N 20.49 0.35 31 37 ILE N 25.66 0.59 32 38 ASP N 27.61 1.14 33 39 LEU N 27.35 0.69 34 40 GLN N 26.18 0.98 35 41 LYS N 31.98 0.69 36 42 MET N 33.85 0.92 37 44 LEU N 30.63 0.62 38 46 LYS N 24.11 0.25 39 47 LEU N 25.08 1.43 40 48 SER N 20.57 0.98 41 49 LYS N 21.53 1.31 42 50 ARG N 25.89 0.60 43 51 GLN N 24.61 0.67 44 52 ILE N 25.10 0.63 45 53 GLN N 29.15 0.97 46 54 ALA N 24.16 0.71 47 56 TYR N 45.68 0.67 48 57 SER N 66.67 1.15 49 58 ILE N 26.51 0.95 50 59 PHE N 22.97 1.03 51 60 SER N 26.93 0.69 52 61 GLU N 23.95 0.48 53 62 VAL N 25.02 0.29 54 63 GLN N 26.32 0.71 55 64 GLN N 26.45 0.65 56 65 ALA N 25.53 0.43 57 66 VAL N 28.22 0.98 58 67 SER N 29.57 1.08 59 68 GLN N 30.06 0.65 60 69 GLY N 37.40 1.15 61 70 SER N 58.63 1.20 62 71 SER N 52.44 1.53 63 72 ASP N 32.09 0.87 64 73 SER N 28.55 0.66 65 74 GLN N 28.64 0.45 66 75 ILE N 25.61 0.69 67 76 LEU N 24.52 0.70 68 77 ASP N 27.10 0.44 69 78 LEU N 25.21 0.63 70 79 SER N 40.88 1.40 71 80 ASN N 24.85 0.48 72 81 ARG N 26.50 1.03 73 82 PHE N 30.30 0.64 74 83 TYR N 25.05 0.77 75 84 THR N 26.58 0.63 76 85 LEU N 26.54 0.55 77 86 ILE N 27.24 0.41 78 88 HIS N 27.43 0.98 79 89 ASP N 23.12 1.05 80 90 PHE N 35.56 0.57 81 91 GLY N 32.34 0.52 82 93 LYS N 28.75 0.50 83 94 LYS N 36.67 0.71 84 97 LEU N 33.07 1.29 85 98 LEU N 27.53 2.23 86 99 ASN N 39.47 0.53 87 100 ASN N 27.83 0.50 88 101 ALA N 21.89 0.68 89 102 ASP N 30.19 0.30 90 103 SER N 30.61 0.59 91 104 VAL N 28.06 0.96 92 105 GLN N 23.95 0.29 93 106 ALA N 26.19 0.58 94 107 LYS N 26.85 0.68 95 108 ALA N 27.02 0.89 96 109 GLU N 26.15 0.70 97 110 MET N 25.46 0.90 98 111 LEU N 27.89 0.97 99 112 ASP N 23.40 0.74 100 113 ASN N 26.50 0.49 101 114 LEU N 23.93 0.72 102 116 ASP N 25.47 0.31 103 117 ILE N 22.54 1.47 104 118 GLU N 22.85 0.96 105 119 VAL N 24.64 1.21 106 120 ALA N 26.02 0.34 107 121 TYR N 23.71 0.40 108 122 SER N 24.82 0.50 109 123 LEU N 24.92 0.86 110 124 LEU N 26.21 0.84 111 125 ARG N 27.95 1.12 112 126 GLY N 46.10 0.91 113 127 GLY N 77.49 3.23 114 128 SER N 55.17 2.69 115 129 ASP N 84.55 3.52 116 130 ASP N 61.76 1.38 117 131 SER N 40.08 1.80 118 132 SER N 44.25 0.75 119 133 LYS N 35.26 0.34 120 134 ASP N 29.88 0.61 121 136 ILE N 27.57 0.85 122 137 ASP N 27.02 0.82 123 138 VAL N 27.34 0.61 124 139 ASN N 27.29 0.63 125 140 TYR N 24.33 0.70 126 141 GLU N 25.36 1.00 127 142 LYS N 27.14 0.38 128 143 LEU N 31.99 0.85 129 144 LYS N 25.38 0.68 130 145 THR N 27.42 0.73 131 146 ASP N 25.08 0.68 132 147 ILE N 25.95 0.91 133 148 LYS N 26.21 0.75 134 149 VAL N 28.27 0.71 135 150 VAL N 27.21 1.02 136 151 ASP N 29.11 0.31 137 152 ARG N 28.54 1.22 138 153 ASP N 28.70 0.86 139 154 SER N 33.95 0.65 140 155 GLU N 26.18 0.48 141 156 GLU N 26.49 0.52 142 157 ALA N 25.06 0.35 143 158 GLU N 25.12 0.63 144 159 ILE N 27.19 0.98 145 160 ILE N 25.41 0.65 146 161 ARG N 25.18 0.47 147 162 LYS N 28.73 1.01 148 163 TYR N 27.48 1.67 149 164 VAL N 22.13 0.23 150 165 LYS N 17.68 1.49 151 166 ASN N 24.65 0.75 152 167 THR N 22.08 0.81 153 168 HIS N 12.44 0.93 154 175 TYR N 29.91 0.72 155 176 ASP N 23.10 0.28 156 178 GLU N 26.61 1.31 157 179 VAL N 29.39 1.11 158 180 ILE N 24.99 0.75 159 181 ASP N 31.93 1.05 160 182 ILE N 27.70 0.56 161 183 PHE N 25.87 0.62 162 184 LYS N 25.16 0.99 163 185 ILE N 25.84 0.79 164 186 GLU N 26.23 0.71 165 188 GLU N 26.33 1.31 166 189 GLY N 24.98 1.25 167 190 GLU N 21.80 0.73 168 191 CYS N 24.64 0.69 169 192 GLN N 26.45 0.60 170 193 ARG N 25.05 0.62 171 194 TYR N 23.99 0.67 172 195 LYS N 26.91 0.75 173 197 PHE N 25.58 0.70 174 198 LYS N 26.39 0.51 175 199 GLN N 32.98 0.80 176 200 LEU N 26.90 0.94 177 201 HIS N 25.64 0.55 178 202 ASN N 29.32 0.58 179 203 ARG N 27.39 0.70 180 205 LEU N 24.06 2.45 181 206 LEU N 28.39 1.12 182 207 TRP N 28.11 0.66 183 208 HIS N 27.56 0.58 184 210 SER N 26.58 0.90 185 211 ARG N 29.07 1.35 186 212 THR N 27.20 0.76 187 213 THR N 26.08 0.69 188 214 ASN N 27.17 0.48 189 215 PHE N 26.07 0.52 190 216 ALA N 24.19 0.56 191 217 GLY N 29.30 1.60 192 218 ILE N 26.76 0.57 193 219 LEU N 26.36 1.00 194 220 SER N 25.22 0.68 195 221 GLN N 27.49 0.65 196 222 GLY N 25.42 1.39 197 223 LEU N 51.39 1.54 198 224 ARG N 83.08 3.93 199 225 ILE N 27.91 0.47 200 226 ALA N 27.23 0.56 201 229 GLU N 28.16 0.59 202 230 ALA N 25.68 0.37 203 232 VAL N 20.92 1.07 204 233 THR N 22.11 1.18 205 234 GLY N 27.61 1.36 206 235 TYR N 28.13 0.47 207 237 PHE N 21.27 1.83 208 238 GLY N 28.83 0.80 209 239 LYS N 25.81 0.72 210 240 GLY N 33.60 1.02 211 241 ILE N 24.78 0.53 212 242 TYR N 25.28 1.38 213 245 ASP N 24.81 3.12 214 246 MET N 31.51 0.78 215 247 VAL N 22.21 2.63 216 248 SER N 26.32 1.40 217 249 LYS N 28.97 1.59 218 250 SER N 27.45 2.61 219 251 ALA N 20.42 1.15 220 252 ASN N 21.85 0.41 221 253 TYR N 27.83 1.28 222 254 CYS N 24.85 1.59 223 255 HIS N 31.09 0.98 224 256 THR N 27.93 1.37 225 257 SER N 26.05 1.66 226 258 GLN N 29.01 0.89 227 259 GLY N 25.41 1.95 228 260 ASP N 30.84 0.32 229 262 ILE N 26.26 0.39 230 263 GLY N 26.40 1.55 231 264 LEU N 26.22 1.07 232 265 ILE N 28.25 1.13 233 267 LEU N 25.14 1.22 234 269 GLU N 23.24 0.50 235 270 VAL N 25.30 0.32 236 271 ALA N 25.35 0.39 237 272 LEU N 25.71 1.52 238 273 GLY N 25.11 0.45 239 274 ASN N 28.15 1.43 240 275 MET N 26.93 1.12 241 276 TYR N 25.47 1.22 242 277 GLU N 28.40 0.76 243 278 LEU N 27.91 1.26 244 279 LYS N 26.86 0.64 245 280 HIS N 29.74 1.32 246 281 ALA N 30.50 0.96 247 282 SER N 30.07 1.96 248 286 LYS N 36.93 1.84 249 287 LEU N 31.93 0.46 250 289 LYS N 26.92 0.63 251 291 LYS N 27.41 0.49 252 292 HIS N 27.74 0.51 253 293 SER N 23.56 0.61 254 294 VAL N 26.01 0.98 255 295 LYS N 26.30 1.46 256 296 GLY N 24.95 1.52 257 297 LEU N 24.03 1.13 258 299 LYS N 30.51 1.16 259 300 THR N 27.64 0.72 260 301 THR N 27.81 0.48 261 303 ASP N 24.46 1.24 262 305 SER N 28.59 0.54 263 306 ALA N 24.39 0.50 264 307 ASN N 29.91 0.93 265 308 ILE N 28.23 0.44 266 309 SER N 29.38 0.93 267 310 LEU N 28.59 0.86 268 312 GLY N 30.05 0.46 269 313 VAL N 28.13 0.35 270 314 ASP N 25.08 0.29 271 318 GLY N 26.92 1.04 272 319 THR N 25.58 0.50 273 320 GLY N 27.53 0.64 274 321 ILE N 25.95 0.84 275 322 SER N 28.53 0.40 276 323 SER N 24.93 1.02 277 324 GLY N 28.83 0.93 278 325 VAL N 27.05 0.56 279 326 ASN N 28.29 1.64 280 327 ASP N 28.49 1.72 281 328 THR N 37.60 0.66 282 329 SER N 28.79 1.14 283 330 LEU N 25.37 0.86 284 331 LEU N 24.99 1.85 285 332 TYR N 28.68 1.22 286 333 ASN N 26.98 2.51 287 334 GLU N 25.36 0.84 288 335 TYR N 26.54 1.18 289 336 ILE N 24.43 1.37 290 337 VAL N 26.82 1.43 291 338 TYR N 25.57 1.58 292 339 ASP N 27.80 0.63 293 340 ILE N 24.76 0.50 294 341 ALA N 24.81 0.37 295 342 GLN N 28.07 0.83 296 343 VAL N 26.87 0.67 297 344 ASN N 27.46 0.77 298 346 LYS N 22.71 0.64 299 347 TYR N 22.59 0.87 300 348 LEU N 23.16 1.64 301 349 LEU N 24.45 0.98 302 350 LYS N 26.69 0.72 303 351 LEU N 28.02 1.38 304 352 LYS N 27.73 1.02 305 353 PHE N 25.49 1.07 306 354 ASN N 29.50 0.70 307 355 PHE N 43.86 1.72 308 356 LYS N 59.07 1.61 309 357 THR N 78.66 4.34 310 358 SER N 167.99 4.01 311 359 LEU N 263.55 5.93 312 360 TRP N 373.87 10.42 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; The pulse sequences used are those described in: Lakomek et al. (2012), J. Biomol. NMR, 53, 209-21. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'PARP-1_CAT_domain L713F mutant' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 VAL -0.503 0.008 4 ASN 0.015 0.032 6 GLY 0.085 0.032 7 THR 0.459 0.008 8 LYS 0.435 0.012 9 SER 0.412 0.024 10 LYS 0.631 0.029 11 LEU 0.539 0.032 15 VAL 0.720 0.041 16 GLN 0.875 0.054 17 ASP 0.912 0.044 18 LEU 0.900 0.042 19 ILE 0.791 0.042 20 LYS 0.824 0.029 21 MET 0.743 0.029 22 ILE 0.585 0.076 23 PHE 0.868 0.038 24 ASP 0.373 0.017 25 VAL 0.767 0.039 26 GLU 0.728 0.023 27 SER 0.760 0.028 28 MET 0.841 0.064 29 LYS 0.806 0.025 30 LYS 0.827 0.036 31 ALA 0.782 0.025 32 MET 0.622 0.012 33 VAL 0.803 0.037 34 GLU 0.740 0.031 35 TYR 0.683 0.031 36 GLU 0.640 0.045 37 ILE 0.744 0.036 38 ASP 0.602 0.052 39 LEU 0.685 0.040 40 GLN 0.632 0.025 41 LYS 0.696 0.040 42 MET 0.690 0.027 44 LEU 0.799 0.040 46 LYS 0.745 0.045 47 LEU 0.380 0.091 48 SER 0.546 0.046 49 LYS 0.665 0.065 50 ARG 0.640 0.039 51 GLN 0.727 0.034 52 ILE 0.810 0.051 53 GLN 0.845 0.068 54 ALA 0.861 0.034 56 TYR 0.447 0.031 57 SER 0.303 0.018 58 ILE 0.820 0.039 59 PHE 0.727 0.050 60 SER 0.755 0.030 61 GLU 0.683 0.043 62 VAL 0.755 0.034 63 GLN 0.838 0.030 64 GLN 0.736 0.014 65 ALA 0.694 0.015 66 VAL 0.652 0.025 67 SER 0.703 0.018 68 GLN 0.573 0.015 69 GLY 0.454 0.014 70 SER 0.285 0.009 71 SER 0.388 0.013 72 ASP 0.507 0.028 73 SER 0.728 0.019 74 GLN 0.586 0.022 75 ILE 0.651 0.025 76 LEU 0.726 0.028 77 ASP 0.678 0.014 78 LEU 0.836 0.022 79 SER 0.660 0.029 80 ASN 0.716 0.029 81 ARG 0.757 0.030 82 PHE 0.483 0.025 83 TYR 0.794 0.040 84 THR 0.854 0.035 85 LEU 0.723 0.036 86 ILE 0.762 0.015 88 HIS 0.691 0.080 89 ASP 0.720 0.036 90 PHE 0.248 0.020 91 GLY 0.463 0.012 93 LYS 0.339 0.016 94 LYS 0.299 0.012 97 LEU 0.676 0.025 98 LEU 0.586 0.063 99 ASN 0.596 0.015 100 ASN 0.617 0.018 101 ALA 0.748 0.085 102 ASP 0.677 0.019 103 SER 0.725 0.025 104 VAL 0.725 0.033 105 GLN 0.718 0.023 106 ALA 0.731 0.029 107 LYS 0.835 0.039 108 ALA 0.713 0.038 109 GLU 0.853 0.053 110 MET 0.802 0.046 111 LEU 0.812 0.049 112 ASP 0.865 0.052 113 ASN 0.770 0.039 114 LEU 0.869 0.051 116 ASP 0.799 0.034 117 ILE 0.696 0.054 118 GLU 0.734 0.038 119 VAL 0.772 0.039 120 ALA 0.916 0.038 121 TYR 0.915 0.056 122 SER 0.781 0.047 123 LEU 0.730 0.046 124 LEU 0.758 0.032 125 ARG 0.677 0.020 126 GLY 0.579 0.017 127 GLY 0.394 0.014 128 SER 0.313 0.018 129 ASP 0.176 0.015 130 ASP 0.244 0.007 131 SER 0.426 0.045 132 SER 0.404 0.025 133 LYS 0.430 0.011 134 ASP 0.455 0.023 136 ILE 0.713 0.030 137 ASP 0.807 0.050 138 VAL 0.734 0.038 139 ASN 0.756 0.024 140 TYR 0.814 0.038 141 GLU 0.768 0.040 142 LYS 0.797 0.038 143 LEU 0.797 0.043 144 LYS 0.756 0.035 145 THR 0.963 0.035 146 ASP 0.748 0.043 147 ILE 0.840 0.046 148 LYS 0.662 0.034 149 VAL 0.744 0.025 150 VAL 0.751 0.052 151 ASP 0.585 0.023 152 ARG 0.711 0.033 153 ASP 0.680 0.018 154 SER 0.244 0.016 155 GLU 0.717 0.036 156 GLU 0.702 0.025 157 ALA 0.694 0.034 158 GLU 0.737 0.029 159 ILE 0.750 0.043 160 ILE 0.931 0.061 161 ARG 0.882 0.039 162 LYS 0.713 0.029 163 TYR 0.872 0.039 164 VAL 0.748 0.037 165 LYS 0.869 0.126 166 ASN 0.725 0.080 167 THR 0.748 0.073 168 HIS 0.588 0.099 175 TYR 0.650 0.025 176 ASP 0.719 0.040 178 GLU 0.850 0.045 179 VAL 0.621 0.029 180 ILE 0.711 0.053 181 ASP 0.736 0.040 182 ILE 0.806 0.048 183 PHE 0.859 0.036 184 LYS 0.731 0.037 185 ILE 0.858 0.053 186 GLU 0.687 0.051 187 ARG 0.587 0.102 188 GLU 0.993 0.053 189 GLY 0.424 0.051 190 GLU 0.803 0.037 191 CYS 0.684 0.039 192 GLN 0.663 0.031 193 ARG 0.691 0.038 194 TYR 0.737 0.047 195 LYS 0.838 0.047 197 PHE 0.675 0.039 198 LYS 0.586 0.035 199 GLN 0.502 0.026 200 LEU 0.663 0.029 201 HIS 0.765 0.044 202 ASN 0.759 0.034 203 ARG 0.704 0.032 205 LEU 0.897 0.061 206 LEU 0.724 0.060 207 TRP 0.793 0.035 208 HIS 0.713 0.030 210 SER 0.989 0.113 211 ARG 0.659 0.053 212 THR 0.861 0.059 213 THR 0.911 0.037 214 ASN 0.808 0.026 215 PHE 0.757 0.072 216 ALA 0.864 0.041 217 GLY 1.028 0.063 218 ILE 0.883 0.063 219 LEU 0.774 0.056 220 SER 0.736 0.045 221 GLN 0.955 0.046 222 GLY 0.727 0.054 225 ILE 0.703 0.051 226 ALA 0.823 0.056 229 GLU 0.662 0.033 230 ALA 0.643 0.029 231 PRO 0.544 0.121 232 VAL 0.620 0.092 233 THR 0.702 0.063 234 GLY 0.633 0.028 237 PHE 0.768 0.110 238 GLY 0.517 0.056 239 LYS 0.719 0.101 240 GLY 0.561 0.044 241 ILE 0.779 0.064 242 TYR 0.550 0.099 243 PHE 0.930 0.210 245 ASP 0.959 0.167 246 MET 0.726 0.035 247 VAL 0.893 0.152 248 SER 1.060 0.140 249 LYS 0.865 0.112 250 SER 0.500 0.121 251 ALA 1.034 0.172 252 ASN 0.762 0.074 253 TYR 0.699 0.086 254 CYS 0.753 0.069 255 HIS 0.524 0.038 256 THR 0.851 0.058 257 SER 0.893 0.043 258 GLN 0.579 0.041 259 GLY 0.480 0.068 260 ASP 0.584 0.015 262 ILE 0.685 0.017 263 GLY 0.811 0.060 264 LEU 0.670 0.061 265 ILE 0.720 0.049 267 LEU 0.763 0.085 268 GLY 0.724 0.061 269 GLU 0.869 0.061 270 VAL 0.918 0.064 271 ALA 0.771 0.047 272 LEU 0.723 0.090 273 GLY 0.774 0.045 274 ASN 0.554 0.068 275 MET 0.776 0.045 276 TYR 1.332 0.121 277 GLU 0.773 0.038 278 LEU 0.772 0.078 279 LYS 0.669 0.052 280 HIS 0.413 0.119 281 ALA 0.672 0.047 282 SER 0.525 0.071 284 ILE 0.772 0.041 286 LYS 0.099 0.071 287 LEU 0.318 0.030 289 LYS 0.727 0.024 291 LYS 0.716 0.022 292 HIS 0.669 0.059 293 SER 0.960 0.042 294 VAL 0.669 0.066 295 LYS 0.868 0.062 296 GLY 1.055 0.113 297 LEU 0.826 0.105 298 GLY 0.861 0.141 299 LYS 0.375 0.050 300 THR 0.677 0.049 301 THR 0.918 0.057 303 ASP 0.654 0.075 305 SER 0.728 0.019 306 ALA 0.775 0.028 307 ASN 0.550 0.015 308 ILE 0.737 0.031 309 SER 0.692 0.021 310 LEU 0.661 0.029 311 ASP 1.025 0.052 312 GLY 0.634 0.024 313 VAL 0.616 0.017 314 ASP 0.591 0.040 315 VAL 0.809 0.041 317 LEU 0.448 0.049 318 GLY 0.694 0.039 319 THR 0.654 0.037 320 GLY 0.757 0.052 321 ILE 0.844 0.066 322 SER 0.728 0.019 323 SER 0.632 0.044 324 GLY 0.669 0.039 325 VAL 0.591 0.027 326 ASN 0.730 0.073 327 ASP 0.445 0.069 328 THR 0.392 0.015 329 SER 0.617 0.058 330 LEU 0.558 0.048 331 LEU 0.631 0.106 332 TYR 0.674 0.054 333 ASN 0.729 0.097 334 GLU 0.673 0.036 335 TYR 0.892 0.141 336 ILE 0.954 0.114 337 VAL 0.653 0.072 338 TYR 0.831 0.136 339 ASP 0.759 0.030 340 ILE 0.818 0.031 341 ALA 0.899 0.043 342 GLN 0.800 0.043 343 VAL 0.792 0.032 344 ASN 0.781 0.048 345 LEU 0.678 0.101 346 LYS 0.859 0.046 347 TYR 0.896 0.076 348 LEU 0.790 0.138 349 LEU 0.810 0.051 350 LYS 0.822 0.044 351 LEU 0.515 0.053 352 LYS 0.625 0.061 353 PHE 0.837 0.107 354 ASN 0.795 0.044 355 PHE 0.491 0.028 356 LYS 0.381 0.018 357 THR 0.328 0.020 358 SER 0.214 0.016 359 LEU -0.065 0.004 360 TRP -0.233 0.002 stop_ save_